#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/23/2012364.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2012364 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1385 _journal_page_last 1387 _publ_section_title ; Aquabis(3,5-dimethyl-1H-pyrazole-N^2^)(malonato-O,O')copper(II) dihydrate ; loop_ _publ_author_name 'Xiong, Ya' 'Tong, Mingliang' 'An, Taicheng' 'Karlsson, Hans T.' _chemical_formula_moiety 'Cu C13 H20 O5 N4 , 2H2 O' _chemical_formula_sum 'C13 H24 Cu N4 O7' _chemical_formula_iupac '[Cu (C3 H2 O4) (C5 H8 N2)2 (H2 O)] , 2H2 O' _chemical_formula_weight 411.90 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _cell_length_a 24.000(7) _cell_length_b 8.531(3) _cell_length_c 9.369(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1918.2(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.426 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cu1 .38077(3) .39341(9) .66382(10) .0428(2) Uani d . 1 . . Cu O1 .3854(2) .2900(6) .4781(6) .0522(13) Uani d . 1 . . O O2 .4431(3) .1827(7) .3248(7) .0738(18) Uani d . 1 . . O O3 .4157(2) .5794(6) .5835(6) .0547(14) Uani d . 1 . . O O4 .4661(3) .7059(7) .4239(8) .078(2) Uani d . 1 . . O O1W .4538(2) .2349(6) .7258(7) .0667(17) Uani d . 1 . . O H1WA .4749 .2207 .8324 .080 Uiso d R 1 . . H H1WB .4436 .1630 .6729 .080 Uiso d R 1 . . H O2W .3742(3) -.0620(8) .4225(11) .093(3) Uani d . 1 . . O H2WA .3970 .0108 .4601 .080 Uiso d R 1 . . H H2WB .3798 -.1640 .4277 .080 Uiso d R 1 . . H O3W .5405(3) .0925(6) .1910(8) .070(2) Uani d . 1 . . O H3WA .5245 .1130 .1013 .080 Uiso d R 1 . . H H3WB .5084 .1276 .2390 .080 Uiso d R 1 . . H N1 .3144(2) .2557(7) .7012(6) .0493(16) Uani d . 1 . . N N2 .3171(2) .1039(7) .6535(10) .0563(16) Uani d . 1 . . N H2 .3568 .1020 .6212 .080 Uiso d R 1 . . H N3 .3830(2) .5051(7) .8518(7) .0460(14) Uani d . 1 . . N N4 .3898(2) .6638(7) .8566(8) .0480(15) Uani d . 1 . . N H4 .3971 .7250 .7766 .080 Uiso d R 1 . . H C1 .4496(3) .5828(9) .4771(9) .0497(18) Uani d . 1 . . C C2 .4716(3) .4283(8) .4167(10) .056(2) Uani d . 1 . . C H2A .5031 .3974 .4729 .080 Uiso d R 1 . . H H2B .4850 .4490 .3220 .080 Uiso d R 1 . . H C3 .4310(3) .2908(9) .4073(9) .0487(18) Uani d . 1 . . C C4 .2706(4) .0248(10) .7018(13) .078(3) Uani d . 1 . . C C5 .2381(4) .1267(10) .7758(12) .076(3) Uani d . 1 . . C H5A .2033 .1046 .8219 .080 Uiso d R 1 . . H C6 .2665(3) .2714(11) .7744(10) .061(2) Uani d . 1 . . C C7 .2641(5) -.1458(9) .659(2) .131(6) Uani d . 1 . . C H7A .2302 -.1871 .6986 .080 Uiso d R 1 . . H H7B .2629 -.1535 .5571 .080 Uiso d R 1 . . H H7C .2952 -.2047 .6949 .080 Uiso d R 1 . . H C8 .2469(4) .4246(10) .8346(13) .085(3) Uani d . 1 . . C H8A .2745 .5036 .8171 .080 Uiso d R 1 . . H H8B .2124 .4547 .7904 .080 Uiso d R 1 . . H H8C .2414 .4135 .9356 .080 Uiso d R 1 . . H C9 .3782(3) .4600(10) .9886(9) .0504(18) Uani d . 1 . . C C10 .3814(3) .5909(10) 1.0759(9) .061(2) Uani d . 1 . . C H10A .3776 .5921 1.1779 .080 Uiso d R 1 . . H C11 .3900(3) .7181(9) .9909(10) .055(2) Uani d . 1 . . C C12 .3709(4) .2921(11) 1.0263(11) .073(3) Uani d . 1 . . C H12A .3708 .2301 .9408 .080 Uiso d R 1 . . H H12B .4008 .2587 1.0871 .080 Uiso d R 1 . . H H12C .3361 .2792 1.0752 .080 Uiso d R 1 . . H C13 .3972(5) .8885(10) 1.0208(15) .089(3) Uani d . 1 . . C H13A .4030 .9446 .9332 .080 Uiso d R 1 . . H H13B .3645 .9278 1.0675 .080 Uiso d R 1 . . H H13C .4289 .9026 1.0820 .080 Uiso d R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 .0377(4) .0479(4) .0430(4) -.0044(4) .0032(6) -.0039(6) O1 .042(3) .062(3) .052(3) -.004(2) -.001(3) -.007(3) O2 .075(4) .078(4) .068(4) .010(3) .009(4) -.033(4) O3 .062(4) .049(3) .053(3) -.004(2) .024(3) -.004(3) O4 .089(4) .060(4) .086(5) .008(3) .044(4) .015(4) O1W .061(3) .060(3) .080(4) .010(3) -.034(3) -.017(3) O2W .079(5) .066(4) .136(7) .015(3) -.028(5) -.008(5) O3W .079(4) .060(3) .071(6) .007(3) .029(4) .003(3) N1 .046(3) .059(4) .043(4) -.012(3) .004(3) .002(3) N2 .045(3) .059(3) .065(4) -.016(3) -.013(5) .005(4) N3 .041(3) .046(3) .050(4) -.003(3) .002(3) -.001(3) N4 .050(4) .041(3) .053(4) .001(3) .000(3) -.003(3) C1 .042(4) .057(5) .049(4) .006(3) .005(3) .006(4) C2 .040(4) .068(5) .059(5) .002(4) .019(4) -.001(4) C3 .042(4) .062(5) .042(4) .011(4) -.004(3) -.001(4) C4 .053(4) .070(5) .111(10) -.028(4) -.032(5) .018(6) C5 .055(5) .092(7) .083(7) -.015(5) .006(5) .029(6) C6 .046(4) .083(5) .053(5) -.005(4) .005(4) .003(5) C7 .101(9) .072(6) .218(16) -.043(6) -.077(13) .023(13) C8 .051(5) .122(8) .083(7) .007(6) .011(5) .001(7) C9 .049(4) .057(4) .045(4) -.007(4) -.005(4) -.002(4) C10 .057(5) .082(6) .045(4) -.003(5) -.003(4) -.007(4) C11 .056(5) .053(4) .055(5) -.002(4) .012(4) -.006(4) C12 .093(7) .069(6) .058(5) -.001(5) .001(5) .008(5) C13 .108(8) .065(6) .096(9) .007(6) .016(7) -.009(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 O3 . 1.946(5) ? Cu1 O1 . 1.954(6) ? Cu1 N3 . 2.003(6) ? Cu1 N1 . 2.010(6) ? Cu1 O1W . 2.288(5) ? O1 C3 . 1.278(9) ? O2 C3 . 1.238(9) ? O3 C1 . 1.287(9) ? O4 C1 . 1.229(9) ? N1 C6 . 1.346(9) ? N1 N2 . 1.372(9) ? N2 C4 . 1.380(10) ? N3 C9 . 1.343(10) ? N3 N4 . 1.365(9) ? N4 C11 . 1.341(11) ? C1 C2 . 1.528(10) ? C2 C3 . 1.527(11) ? C4 C5 . 1.359(14) ? C4 C7 . 1.517(14) ? C5 C6 . 1.410(11) ? C6 C8 . 1.499(12) ? C9 C10 . 1.386(12) ? C9 C12 . 1.486(13) ? C10 C11 . 1.361(12) ? C11 C13 . 1.491(12) ? _cod_database_code 2012364